N-[2-[[4-[(2-bromo-3-phenylphenyl)methoxy]-1,3,5-triazin-2-yl]amino]ethyl]acetamide

C20H20BrN5O2 — CID 166544473

IUPACN-[2-[[4-[(2-bromo-3-phenylphenyl)methoxy]-1,3,5-triazin-2-yl]amino]ethyl]acetamide
SMILESCC(=O)NCCNc1ncnc(OCc2cccc(-c3ccccc3)c2Br)n1
InChIInChI=1S/C20H20BrN5O2/c1-14(27)22-10-11-23-19-24-13-25-20(26-19)28-12-16-8-5-9-17(18(16)21)15-6-3-2-4-7-15/h2-9,13H,10-12H2,1H3,(H,22,27)(H,23,24,25,26)
InChIKeyKJNQICVMJGIESP-UHFFFAOYSA-N
MW442.32 g/mol
LogP3.43
Rot. Bonds8

About N-[2-[[4-[(2-bromo-3-phenylphenyl)methoxy]-1,3,5-triazin-2-yl]amino]ethyl]acetamide

N-[2-[[4-[(2-bromo-3-phenylphenyl)methoxy]-1,3,5-triazin-2-yl]amino]ethyl]acetamide (PubChem CID 166544473) has the molecular formula C20H20BrN5O2 and a molecular weight of 442.32 g/mol. Its IUPAC name is N-[2-[[4-[(2-bromo-3-phenylphenyl)methoxy]-1,3,5-triazin-2-yl]amino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[[4-[(2-bromo-3-phenylphenyl)methoxy]-1,3,5-triazin-2-yl]amino]ethyl]acetamide
PubChem CID166544473
Molecular FormulaC20H20BrN5O2
Molecular Weight442.32 g/mol
Exact Mass441.08
IUPAC NameN-[2-[[4-[(2-bromo-3-phenylphenyl)methoxy]-1,3,5-triazin-2-yl]amino]ethyl]acetamide
SMILESCC(=O)NCCNc1ncnc(OCc2cccc(-c3ccccc3)c2Br)n1
InChIInChI=1S/C20H20BrN5O2/c1-14(27)22-10-11-23-19-24-13-25-20(26-19)28-12-16-8-5-9-17(18(16)21)15-6-3-2-4-7-15/h2-9,13H,10-12H2,1H3,(H,22,27)(H,23,24,25,26)
InChIKeyKJNQICVMJGIESP-UHFFFAOYSA-N
XLogP3.43
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.32
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[(2-bromo-3-phenylphenyl)methoxy]-1,3,5-triazin-2-yl]amino]ethyl]acetamide?
The IUPAC name of N-[2-[[4-[(2-bromo-3-phenylphenyl)methoxy]-1,3,5-triazin-2-yl]amino]ethyl]acetamide (CID 166544473) is N-[2-[[4-[(2-bromo-3-phenylphenyl)methoxy]-1,3,5-triazin-2-yl]amino]ethyl]acetamide.
What is the SMILES notation for N-[2-[[4-[(2-bromo-3-phenylphenyl)methoxy]-1,3,5-triazin-2-yl]amino]ethyl]acetamide?
The canonical SMILES for N-[2-[[4-[(2-bromo-3-phenylphenyl)methoxy]-1,3,5-triazin-2-yl]amino]ethyl]acetamide is CC(=O)NCCNc1ncnc(OCc2cccc(-c3ccccc3)c2Br)n1.
What is the InChIKey of N-[2-[[4-[(2-bromo-3-phenylphenyl)methoxy]-1,3,5-triazin-2-yl]amino]ethyl]acetamide?
The InChIKey is KJNQICVMJGIESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN5O2/c1-14(27)22-10-11-23-19-24-13-25-20(26-19)28-12-16-8-5-9-17(18(16)21)15-6-3-2-4-7-15/h2-9,13H,10-12H2,1H3,(H,22,27)(H,23,24,25,26).
What are the key properties of N-[2-[[4-[(2-bromo-3-phenylphenyl)methoxy]-1,3,5-triazin-2-yl]amino]ethyl]acetamide?
N-[2-[[4-[(2-bromo-3-phenylphenyl)methoxy]-1,3,5-triazin-2-yl]amino]ethyl]acetamide has a molecular weight of 442.32 g/mol, XLogP of 3.43, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-[(2-bromo-3-phenylphenyl)methoxy]-1,3,5-triazin-2-yl]amino]ethyl]acetamide is sourced from PubChem (CID 166544473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).